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This article is from the In-Depth Report World Changing Ideas 2013
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How Supercomputers Will Yield a Golden Age of Materials Science

With supercomputers and the equations of quantum mechanics, scientists are designing new materials atom by atom, before ever running an experiment

Since 2011 we have been leading a collaboration of researchers that aims to accelerate the computer-driven materials revolution. We call it the Materials Project. The goal is to build free, open-access databases containing the fundamental thermodynamic and electronic properties of all known inorganic compounds. To date, we have calculated the basic properties (the arrangement of the crystal structure, whether it is a conductor or an insulator, how it conducts light, and so on) of nearly all of the approximately 35,000 inorganic materials known to exist in nature. We have also calculated the properties of another few thousand that exist only in theory. So far some 5,000 scientists have registered for access to the database containing this information, and they have been using it to design new materials for solar cells, batteries, and other technologies.

We are not the only ones pursuing this approach. A consortium of researchers led by Stefano Cortarolo of Duke University has calculated tens of thousands of alloy systems; their research could yield lighter, stronger car frames, structural beams for skyscrapers, airplane skins, and so on. The Quantum Materials Informatics Project, which consists of researchers at Argonne National Laboratory, Stanford University and the Technical University of Denmark, has been using high-throughput computing to study catalytic processes on metal surfaces, which is particularly useful in energy research.

In the very near future, materials scientists will use high-throughput computing to design just about everything. We believe that this will lead to technologies that will reshape our world—breakthroughs that will transform computing, eliminate pollution, generate abundant clean energy and improve our lives in ways that are hard to imagine today.

The Materials Genome

The modern world is built on the success of materials science. The advent of transparent, conductive glass led to the touch screens on our smartphones. The reason those phones can beam information around the world at the speed of light is that materials scientists found a way to make glass free of impurity ions, enabling fiber-optic communications. And the reason those phones last a full day on a charge is because in the 1970s and 1980s, materials scientists developed novel lithium-storing oxide materials—the basis for the lithium-ion battery.

It was our work on batteries that brought us to high-throughput materials design in the first place. We had spent our careers doing computational materials design, but until a 2005 conversation with executives from Proctor & Gamble (P&G), we did not think about what serious time on the world's most powerful supercomputers could make possible. These P&G executives wanted to find a better cathode material for the alkaline batteries made by their Duracell division. They asked us a surprising question: Would it would be possible to computationally screen all known compounds to look for something better? On reflection, we realized that the only real obstacles were computing time and money. They were happy to supply both. They committed $1 million to the project and gave our small team free rein over their supercomputing center.

We called our effort the Alkaline Project. We screened 130,000 real and hypothetical compounds and gave P&G a list of 200 that met the criteria the company asked for, all of which had the potential to be significantly better than its current chemistry. By then, we were convinced that high-throughput materials design was the future of our field. We added staff, raised resources and, in 2011, launched a collaboration between M.I.T. and Lawrence Berkeley National Laboratory, which we initially called the Materials Genome Project. Teams at the University of California, Berkeley, Duke University, the University of Wisconsin–Madison, the University of Kentucky, the Catholic University of Leuven in Belgium and other institutions have since joined in the effort, all of them contributing the data they generate to our free, open-access central data repository at Lawrence Berkeley.

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